REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFXXXXX DATA SEQUENCE XXXXXXGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.616 176.600 0.027 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 S N 1.109 116.836 115.700 0.044 0.000 2.592 2 S HA 0.167 4.638 4.470 0.001 0.000 0.271 2 S C -0.291 174.351 174.600 0.070 0.000 1.326 2 S CA -0.429 57.815 58.200 0.073 0.000 1.024 2 S CB 1.328 64.575 63.200 0.078 0.000 0.921 2 S HN 0.284 nan 8.310 nan 0.000 0.527 3 Q N 1.777 121.637 119.800 0.099 0.000 2.286 3 Q HA 0.253 4.594 4.340 0.001 0.000 0.257 3 Q C -2.447 173.648 176.000 0.158 0.000 0.941 3 Q CA -1.892 53.961 55.803 0.083 0.000 0.912 3 Q CB 0.458 29.197 28.738 0.002 0.000 1.192 3 Q HN 0.266 nan 8.270 nan 0.000 0.410 4 P HA 0.022 nan 4.420 nan 0.000 0.268 4 P C -1.036 176.414 177.300 0.251 0.000 1.205 4 P CA -0.179 63.002 63.100 0.135 0.000 0.771 4 P CB 0.566 32.319 31.700 0.087 0.000 0.858 5 D N 3.205 123.654 120.400 0.083 0.000 2.370 5 D HA 0.040 4.680 4.640 0.001 0.000 0.235 5 D C -2.023 174.041 176.300 -0.392 0.000 1.228 5 D CA -0.633 53.265 54.000 -0.170 0.000 0.884 5 D CB -0.809 39.837 40.800 -0.257 0.000 1.201 5 D HN 0.231 nan 8.370 nan 0.000 0.456 6 P HA -0.014 nan 4.420 nan 0.000 0.261 6 P C -0.114 176.885 177.300 -0.500 0.000 1.183 6 P CA 0.242 62.710 63.100 -1.053 0.000 0.761 6 P CB 0.416 31.099 31.700 -1.694 0.000 0.785 7 M N 6.196 125.639 119.600 -0.263 0.000 2.197 7 M HA 0.181 4.662 4.480 0.001 0.000 0.305 7 M C -1.220 174.978 176.300 -0.170 0.000 1.162 7 M CA -2.291 52.906 55.300 -0.172 0.000 1.099 7 M CB -0.039 32.512 32.600 -0.081 0.000 1.430 7 M HN 0.164 nan 8.290 nan 0.000 0.481 8 P HA -0.137 nan 4.420 nan 0.000 0.218 8 P C 0.322 177.586 177.300 -0.059 0.000 1.149 8 P CA 1.369 64.416 63.100 -0.089 0.000 0.817 8 P CB -0.136 31.533 31.700 -0.051 0.000 0.785 9 D N -2.020 118.356 120.400 -0.039 0.000 2.328 9 D HA -0.048 4.593 4.640 0.001 0.000 0.221 9 D C 0.850 177.148 176.300 -0.003 0.000 1.072 9 D CA 0.199 54.196 54.000 -0.005 0.000 0.850 9 D CB -0.853 39.955 40.800 0.013 0.000 0.922 9 D HN 0.044 nan 8.370 nan 0.000 0.516 10 D N 0.155 120.530 120.400 -0.042 0.000 2.347 10 D HA 0.077 4.718 4.640 0.001 0.000 0.213 10 D C 0.367 176.639 176.300 -0.047 0.000 0.985 10 D CA 0.224 54.221 54.000 -0.006 0.000 0.879 10 D CB 0.751 41.569 40.800 0.031 0.000 0.919 10 D HN 0.313 nan 8.370 nan 0.000 0.526 11 L N 1.338 122.511 121.223 -0.084 0.000 2.265 11 L HA 0.264 4.605 4.340 0.001 0.000 0.289 11 L C 0.135 177.036 176.870 0.051 0.000 1.033 11 L CA -0.632 54.170 54.840 -0.063 0.000 0.814 11 L CB 0.924 42.938 42.059 -0.076 0.000 1.203 11 L HN -0.089 nan 8.230 nan 0.000 0.423 12 H N 3.139 122.292 119.070 0.138 0.000 3.167 12 H HA -0.015 4.542 4.556 0.001 0.000 0.306 12 H C -0.352 175.048 175.328 0.119 0.000 0.965 12 H CA 0.255 56.382 56.048 0.131 0.000 1.408 12 H CB 0.330 30.179 29.762 0.145 0.000 1.406 12 H HN 0.438 nan 8.280 nan 0.000 0.576 13 K N 2.257 122.800 120.400 0.238 0.000 2.211 13 K HA 0.081 4.402 4.320 0.001 0.000 0.275 13 K C 1.020 177.726 176.600 0.176 0.000 1.024 13 K CA -0.197 56.196 56.287 0.176 0.000 0.887 13 K CB 1.648 34.229 32.500 0.135 0.000 1.084 13 K HN 0.665 nan 8.250 nan 0.000 0.463 14 S N 0.917 116.720 115.700 0.172 0.000 2.419 14 S HA -0.188 4.283 4.470 0.001 0.000 0.233 14 S C 1.802 176.508 174.600 0.176 0.000 1.016 14 S CA 1.554 59.865 58.200 0.185 0.000 0.974 14 S CB -0.357 62.952 63.200 0.182 0.000 0.786 14 S HN 0.650 nan 8.310 nan 0.000 0.492 15 S N 1.286 117.063 115.700 0.127 0.000 2.555 15 S HA 0.052 4.522 4.470 0.001 0.000 0.230 15 S C 1.172 175.822 174.600 0.083 0.000 0.978 15 S CA 0.537 58.791 58.200 0.090 0.000 0.934 15 S CB -0.464 62.777 63.200 0.068 0.000 0.766 15 S HN 0.753 nan 8.310 nan 0.000 0.533 16 E N 0.034 120.304 120.200 0.116 0.000 2.476 16 E HA 0.266 4.617 4.350 0.001 0.000 0.196 16 E C -0.619 176.069 176.600 0.147 0.000 1.029 16 E CA -0.355 56.109 56.400 0.107 0.000 0.896 16 E CB 0.295 30.061 29.700 0.109 0.000 1.012 16 E HN 0.664 nan 8.360 nan 0.000 0.475 17 F N 1.584 121.536 119.950 0.002 0.000 2.402 17 F HA 0.231 4.759 4.527 0.001 0.000 0.355 17 F C 0.520 176.307 175.800 -0.022 0.000 1.123 17 F CA -0.584 57.404 58.000 -0.020 0.000 1.021 17 F CB 1.369 40.340 39.000 -0.048 0.000 1.160 17 F HN -0.200 nan 8.300 nan 0.000 0.451 18 T N 1.975 116.155 114.554 -0.624 0.000 3.248 18 T HA 0.505 4.856 4.350 0.001 0.000 0.271 18 T C 0.588 174.859 174.700 -0.714 0.000 1.005 18 T CA -0.010 61.776 62.100 -0.524 0.000 0.902 18 T CB -0.308 68.420 68.868 -0.234 0.000 1.102 18 T HN 0.689 nan 8.240 nan 0.000 0.548 19 G N 0.800 108.710 108.800 -1.484 0.000 2.736 19 G HA2 0.529 4.490 3.960 0.001 0.000 0.229 19 G HA3 0.529 4.490 3.960 0.001 0.000 0.229 19 G C -0.672 173.829 174.900 -0.666 0.000 1.380 19 G CA -0.729 43.838 45.100 -0.888 0.000 1.040 19 G HN 0.298 nan 8.290 nan 0.000 0.568 20 T N 1.440 115.906 114.554 -0.147 0.000 2.794 20 T HA 0.158 4.509 4.350 0.001 0.000 0.304 20 T C 1.288 175.974 174.700 -0.024 0.000 0.973 20 T CA -0.320 61.663 62.100 -0.194 0.000 0.972 20 T CB 1.227 69.900 68.868 -0.325 0.000 0.952 20 T HN 0.332 nan 8.240 nan 0.000 0.509 21 M N 3.351 122.955 119.600 0.008 0.000 2.267 21 M HA 0.013 4.494 4.480 0.001 0.000 0.263 21 M C 2.240 178.423 176.300 -0.195 0.000 1.063 21 M CA 1.421 56.678 55.300 -0.071 0.000 1.090 21 M CB -0.860 31.755 32.600 0.024 0.000 1.392 21 M HN 0.728 nan 8.290 nan 0.000 0.422 22 G N -0.687 107.933 108.800 -0.301 0.000 2.499 22 G HA2 -0.273 3.688 3.960 0.001 0.000 0.221 22 G HA3 -0.273 3.688 3.960 0.001 0.000 0.221 22 G C 1.343 176.225 174.900 -0.030 0.000 1.109 22 G CA 1.182 46.220 45.100 -0.104 0.000 0.749 22 G HN 0.495 nan 8.290 nan 0.000 0.568 23 N N -0.460 118.185 118.700 -0.093 0.000 2.270 23 N HA -0.007 4.734 4.740 0.001 0.000 0.181 23 N C 1.908 177.422 175.510 0.007 0.000 1.016 23 N CA 0.895 53.976 53.050 0.052 0.000 0.870 23 N CB -0.193 38.412 38.487 0.197 0.000 0.979 23 N HN 0.307 nan 8.380 nan 0.000 0.431 24 M N 0.848 120.169 119.600 -0.464 0.000 2.193 24 M HA 0.040 4.521 4.480 0.001 0.000 0.265 24 M C 1.751 177.838 176.300 -0.355 0.000 1.071 24 M CA 1.493 56.378 55.300 -0.691 0.000 1.140 24 M CB -0.146 31.661 32.600 -1.323 0.000 1.369 24 M HN -0.090 nan 8.290 nan 0.000 0.423 25 K N -1.166 119.111 120.400 -0.205 0.000 2.074 25 K HA -0.263 4.058 4.320 0.001 0.000 0.209 25 K C 2.128 178.829 176.600 0.169 0.000 1.048 25 K CA 1.943 58.300 56.287 0.117 0.000 0.926 25 K CB -0.579 32.039 32.500 0.198 0.000 0.713 25 K HN 0.492 nan 8.250 nan 0.000 0.444 26 Y N 1.458 121.759 120.300 0.002 0.000 2.165 26 Y HA -0.201 4.350 4.550 0.001 0.000 0.286 26 Y C 1.597 177.347 175.900 -0.249 0.000 1.155 26 Y CA 1.574 59.631 58.100 -0.072 0.000 1.164 26 Y CB -0.193 38.231 38.460 -0.060 0.000 0.978 26 Y HN 0.029 nan 8.280 nan 0.000 0.513 27 L N -1.228 119.855 121.223 -0.232 0.000 2.353 27 L HA -0.203 4.137 4.340 0.001 0.000 0.220 27 L C 0.961 177.552 176.870 -0.464 0.000 1.133 27 L CA 1.245 55.840 54.840 -0.409 0.000 0.798 27 L CB -0.414 41.490 42.059 -0.259 0.000 0.922 27 L HN 0.309 nan 8.230 nan 0.000 0.445 28 Y N -2.745 117.648 120.300 0.155 0.000 2.499 28 Y HA 0.178 4.729 4.550 0.001 0.000 0.253 28 Y C 0.409 176.465 175.900 0.260 0.000 1.105 28 Y CA -1.094 57.175 58.100 0.281 0.000 1.240 28 Y CB 0.468 39.145 38.460 0.361 0.000 1.289 28 Y HN -0.069 nan 8.280 nan 0.000 0.534 29 D N 1.485 122.053 120.400 0.280 0.000 2.428 29 D HA 0.118 4.759 4.640 0.001 0.000 0.221 29 D C -0.406 176.026 176.300 0.221 0.000 1.123 29 D CA -0.071 54.077 54.000 0.245 0.000 0.869 29 D CB 0.070 40.993 40.800 0.206 0.000 1.032 29 D HN 0.180 nan 8.370 nan 0.000 0.506 30 D N 2.850 123.410 120.400 0.266 0.000 2.740 30 D HA -0.307 4.333 4.640 0.001 0.000 0.231 30 D C -1.419 175.018 176.300 0.228 0.000 1.194 30 D CA 1.061 55.220 54.000 0.265 0.000 0.673 30 D CB -1.255 39.653 40.800 0.181 0.000 0.995 30 D HN 0.574 nan 8.370 nan 0.000 0.411 31 H N 1.002 120.164 119.070 0.152 0.000 2.840 31 H HA 0.583 5.140 4.556 0.001 0.000 0.340 31 H C -1.157 174.258 175.328 0.145 0.000 1.004 31 H CA -0.551 55.487 56.048 -0.017 0.000 1.288 31 H CB 0.599 30.249 29.762 -0.186 0.000 1.607 31 H HN 0.197 nan 8.280 nan 0.000 0.522 32 Y N 1.388 121.444 120.300 -0.406 0.000 2.598 32 Y HA 0.395 4.945 4.550 0.001 0.000 0.333 32 Y C -2.132 173.520 175.900 -0.413 0.000 1.196 32 Y CA -1.421 56.418 58.100 -0.435 0.000 1.145 32 Y CB -0.132 38.063 38.460 -0.442 0.000 1.349 32 Y HN 0.304 nan 8.280 nan 0.000 0.469 33 V N 2.588 122.326 119.914 -0.293 0.000 2.530 33 V HA 0.540 4.661 4.120 0.001 0.000 0.282 33 V C 0.009 175.967 176.094 -0.226 0.000 1.048 33 V CA 0.136 62.305 62.300 -0.218 0.000 0.997 33 V CB 1.085 32.762 31.823 -0.243 0.000 0.987 33 V HN 0.763 nan 8.190 nan 0.000 0.477 34 S N 3.153 118.788 115.700 -0.107 0.000 2.614 34 S HA 0.846 5.317 4.470 0.001 0.000 0.288 34 S C -0.545 174.044 174.600 -0.017 0.000 1.137 34 S CA -0.051 58.114 58.200 -0.058 0.000 0.992 34 S CB 1.393 64.646 63.200 0.089 0.000 1.026 34 S HN 1.147 nan 8.310 nan 0.000 0.486 35 A N 2.711 125.511 122.820 -0.034 0.000 2.539 35 A HA 0.904 5.225 4.320 0.001 0.000 0.296 35 A C -0.517 177.043 177.584 -0.039 0.000 1.073 35 A CA -0.774 51.237 52.037 -0.043 0.000 0.700 35 A CB 1.652 20.598 19.000 -0.090 0.000 1.296 35 A HN 0.850 nan 8.150 nan 0.000 0.405 36 T N -1.176 113.357 114.554 -0.035 0.000 2.893 36 T HA 0.638 4.989 4.350 0.001 0.000 0.293 36 T C -0.449 174.192 174.700 -0.098 0.000 1.027 36 T CA -0.793 61.284 62.100 -0.038 0.000 0.988 36 T CB 1.157 70.019 68.868 -0.010 0.000 1.043 36 T HN 0.888 nan 8.240 nan 0.000 0.461 37 K N 0.008 120.311 120.400 -0.163 0.000 3.148 37 K HA -0.112 4.208 4.320 0.001 0.000 0.267 37 K C 0.130 176.686 176.600 -0.074 0.000 0.996 37 K CA 0.639 56.798 56.287 -0.213 0.000 0.737 37 K CB -2.286 30.011 32.500 -0.338 0.000 1.308 37 K HN 0.850 nan 8.250 nan 0.000 0.470 38 V N -2.237 117.656 119.914 -0.035 0.000 2.630 38 V HA 0.613 4.734 4.120 0.001 0.000 0.305 38 V C 0.107 176.309 176.094 0.180 0.000 1.046 38 V CA -0.887 61.445 62.300 0.053 0.000 0.934 38 V CB 2.235 34.073 31.823 0.025 0.000 1.003 38 V HN 0.290 nan 8.190 nan 0.000 0.451 39 K N 2.571 123.112 120.400 0.236 0.000 2.259 39 K HA 0.581 4.902 4.320 0.001 0.000 0.252 39 K C 0.214 176.920 176.600 0.176 0.000 0.936 39 K CA -0.229 56.212 56.287 0.256 0.000 0.810 39 K CB 2.060 34.632 32.500 0.120 0.000 1.143 39 K HN 1.122 nan 8.250 nan 0.000 0.427 40 S N 1.442 117.081 115.700 -0.101 0.000 2.568 40 S HA 0.032 4.503 4.470 0.001 0.000 0.282 40 S C 0.994 175.434 174.600 -0.266 0.000 1.338 40 S CA -0.206 57.597 58.200 -0.662 0.000 1.045 40 S CB 1.014 63.743 63.200 -0.783 0.000 0.873 40 S HN 0.553 nan 8.310 nan 0.000 0.516 41 V N -2.216 117.543 119.914 -0.257 0.000 3.635 41 V HA 0.452 4.572 4.120 0.001 0.000 0.266 41 V C 0.112 176.152 176.094 -0.090 0.000 1.316 41 V CA 0.491 62.726 62.300 -0.108 0.000 1.060 41 V CB -0.376 31.421 31.823 -0.044 0.000 0.820 41 V HN 0.851 nan 8.190 nan 0.000 0.447 42 D N -0.648 119.673 120.400 -0.131 0.000 2.692 42 D HA 0.491 5.132 4.640 0.001 0.000 0.290 42 D C -1.570 174.682 176.300 -0.081 0.000 1.281 42 D CA -0.473 53.487 54.000 -0.065 0.000 0.804 42 D CB 2.318 43.115 40.800 -0.005 0.000 1.331 42 D HN 0.231 nan 8.370 nan 0.000 0.432 43 K N 0.837 121.229 120.400 -0.013 0.000 2.498 43 K HA 0.349 4.669 4.320 0.001 0.000 0.254 43 K C -0.498 176.178 176.600 0.128 0.000 0.933 43 K CA -0.670 55.622 56.287 0.007 0.000 0.806 43 K CB 2.365 34.859 32.500 -0.010 0.000 1.301 43 K HN 0.224 nan 8.250 nan 0.000 0.432 44 F N 2.202 122.108 119.950 -0.072 0.000 2.429 44 F HA 0.372 4.899 4.527 0.001 0.000 0.245 44 F C 0.221 176.003 175.800 -0.029 0.000 1.048 44 F CA 0.183 58.155 58.000 -0.046 0.000 1.013 44 F CB -0.081 38.884 39.000 -0.059 0.000 1.141 44 F HN 0.322 nan 8.300 nan 0.000 0.653 45 L N 0.401 121.383 121.223 -0.402 0.000 2.475 45 L HA 0.308 4.649 4.340 0.001 0.000 0.253 45 L C 1.699 178.545 176.870 -0.041 0.000 1.198 45 L CA 0.005 54.667 54.840 -0.297 0.000 0.814 45 L CB 0.380 42.350 42.059 -0.149 0.000 1.134 45 L HN 0.373 nan 8.230 nan 0.000 0.478 46 A N -0.152 122.631 122.820 -0.060 0.000 2.015 46 A HA -0.169 4.152 4.320 0.001 0.000 0.219 46 A C 1.580 179.222 177.584 0.097 0.000 1.163 46 A CA 1.428 53.452 52.037 -0.021 0.000 0.646 46 A CB -0.728 18.222 19.000 -0.083 0.000 0.806 46 A HN 0.888 nan 8.150 nan 0.000 0.448 47 H N -0.261 118.771 119.070 -0.062 0.000 2.520 47 H HA 0.347 4.904 4.556 0.001 0.000 0.284 47 H C -0.683 174.632 175.328 -0.022 0.000 1.037 47 H CA -0.594 55.438 56.048 -0.028 0.000 1.168 47 H CB -0.969 28.785 29.762 -0.013 0.000 1.497 47 H HN 0.555 nan 8.280 nan 0.000 0.547 48 D N 0.215 120.620 120.400 0.009 0.000 2.450 48 D HA 0.571 5.212 4.640 0.001 0.000 0.238 48 D C -0.634 175.616 176.300 -0.083 0.000 1.020 48 D CA -0.895 53.035 54.000 -0.117 0.000 1.010 48 D CB 1.870 42.562 40.800 -0.179 0.000 1.342 48 D HN 0.147 nan 8.370 nan 0.000 0.530 49 L N -0.307 120.842 121.223 -0.123 0.000 2.445 49 L HA 0.539 4.879 4.340 0.001 0.000 0.262 49 L C -0.881 175.830 176.870 -0.266 0.000 0.974 49 L CA -0.954 53.777 54.840 -0.182 0.000 0.822 49 L CB 2.167 44.134 42.059 -0.154 0.000 1.339 49 L HN 0.416 nan 8.230 nan 0.000 0.409 50 I N 1.626 121.978 120.570 -0.364 0.000 2.433 50 I HA 0.447 4.618 4.170 0.001 0.000 0.292 50 I C -1.295 174.591 176.117 -0.385 0.000 1.001 50 I CA -0.465 60.656 61.300 -0.299 0.000 1.119 50 I CB 1.687 39.569 38.000 -0.195 0.000 1.289 50 I HN 0.364 nan 8.210 nan 0.000 0.438 51 Y N 3.593 123.857 120.300 -0.061 0.000 2.425 51 Y HA 0.345 4.895 4.550 0.001 0.000 0.344 51 Y C 0.132 176.042 175.900 0.018 0.000 0.969 51 Y CA -1.118 56.970 58.100 -0.020 0.000 1.052 51 Y CB 1.359 39.798 38.460 -0.034 0.000 1.215 51 Y HN 0.421 nan 8.280 nan 0.000 0.451 52 N N 4.100 122.903 118.700 0.172 0.000 2.454 52 N HA 0.166 4.907 4.740 0.001 0.000 0.285 52 N C -1.042 174.554 175.510 0.144 0.000 1.233 52 N CA 0.540 53.674 53.050 0.141 0.000 1.036 52 N CB -0.254 38.290 38.487 0.094 0.000 1.423 52 N HN 0.526 nan 8.380 nan 0.000 0.495 53 I N 0.605 121.276 120.570 0.168 0.000 2.418 53 I HA 0.177 4.348 4.170 0.001 0.000 0.287 53 I C 0.092 176.342 176.117 0.222 0.000 1.008 53 I CA -0.495 60.900 61.300 0.157 0.000 1.104 53 I CB 1.564 39.648 38.000 0.141 0.000 1.264 53 I HN 0.054 nan 8.210 nan 0.000 0.438 54 S N 4.238 119.984 115.700 0.078 0.000 2.541 54 S HA 0.197 4.668 4.470 0.001 0.000 0.283 54 S C -0.536 173.907 174.600 -0.262 0.000 1.196 54 S CA -0.706 57.433 58.200 -0.103 0.000 1.062 54 S CB 0.968 64.109 63.200 -0.098 0.000 1.009 54 S HN 0.688 nan 8.310 nan 0.000 0.502 55 D N 2.181 122.118 120.400 -0.772 0.000 2.325 55 D HA 0.077 4.718 4.640 0.001 0.000 0.251 55 D C 0.700 176.816 176.300 -0.307 0.000 1.196 55 D CA -0.313 53.360 54.000 -0.545 0.000 0.866 55 D CB 0.881 41.259 40.800 -0.704 0.000 1.101 55 D HN 0.486 nan 8.370 nan 0.000 0.476 56 K N 3.452 123.745 120.400 -0.179 0.000 2.097 56 K HA -0.165 4.156 4.320 0.001 0.000 0.205 56 K C 1.111 177.647 176.600 -0.106 0.000 1.050 56 K CA 0.661 56.878 56.287 -0.117 0.000 0.938 56 K CB 0.208 32.665 32.500 -0.072 0.000 0.718 56 K HN 0.262 nan 8.250 nan 0.000 0.442 57 K N 0.601 120.932 120.400 -0.114 0.000 2.360 57 K HA -0.136 4.185 4.320 0.001 0.000 0.218 57 K C 1.643 178.196 176.600 -0.078 0.000 0.774 57 K CA 1.687 57.922 56.287 -0.086 0.000 0.949 57 K CB -0.214 32.231 32.500 -0.091 0.000 0.598 57 K HN 0.052 nan 8.250 nan 0.000 0.870 58 L N 0.793 121.976 121.223 -0.066 0.000 2.627 58 L HA 0.101 4.442 4.340 0.001 0.000 0.233 58 L C -0.377 176.457 176.870 -0.059 0.000 1.144 58 L CA 0.111 54.928 54.840 -0.039 0.000 0.892 58 L CB -0.536 41.524 42.059 0.001 0.000 1.039 58 L HN 0.326 nan 8.230 nan 0.000 0.442 59 K N 1.420 121.753 120.400 -0.111 0.000 4.856 59 K HA -0.205 4.116 4.320 0.001 0.000 0.306 59 K C 0.330 176.867 176.600 -0.106 0.000 0.895 59 K CA 0.281 56.485 56.287 -0.139 0.000 0.963 59 K CB -0.954 31.486 32.500 -0.100 0.000 1.737 59 K HN 0.300 nan 8.250 nan 0.000 0.424 60 N N 0.286 118.909 118.700 -0.128 0.000 2.294 60 N HA 0.066 4.807 4.740 0.001 0.000 0.186 60 N C -0.283 175.350 175.510 0.206 0.000 1.107 60 N CA 0.587 53.668 53.050 0.052 0.000 0.884 60 N CB 0.379 38.993 38.487 0.211 0.000 1.030 60 N HN 0.583 nan 8.380 nan 0.000 0.482 61 Y N -1.455 118.902 120.300 0.096 0.000 2.592 61 Y HA 0.438 4.989 4.550 0.001 0.000 0.334 61 Y C -1.106 174.822 175.900 0.047 0.000 1.136 61 Y CA -1.427 56.726 58.100 0.088 0.000 1.042 61 Y CB 0.610 39.142 38.460 0.119 0.000 1.325 61 Y HN -0.213 nan 8.280 nan 0.000 0.457 62 D N -0.245 120.284 120.400 0.215 0.000 2.540 62 D HA 0.242 4.883 4.640 0.001 0.000 0.229 62 D C -0.745 175.682 176.300 0.211 0.000 1.250 62 D CA -0.276 53.815 54.000 0.152 0.000 0.817 62 D CB 0.463 41.299 40.800 0.060 0.000 1.060 62 D HN 0.521 nan 8.370 nan 0.000 0.508 63 K N 0.445 121.021 120.400 0.293 0.000 2.581 63 K HA 0.434 4.755 4.320 0.001 0.000 0.249 63 K C -1.566 175.165 176.600 0.218 0.000 0.966 63 K CA -0.752 55.690 56.287 0.259 0.000 0.811 63 K CB 3.150 35.825 32.500 0.292 0.000 1.223 63 K HN -0.162 nan 8.250 nan 0.000 0.438 64 V N 3.094 123.057 119.914 0.081 0.000 2.370 64 V HA 0.306 4.426 4.120 0.001 0.000 0.283 64 V C -0.092 175.884 176.094 -0.196 0.000 1.023 64 V CA -0.831 61.394 62.300 -0.125 0.000 0.857 64 V CB 1.392 33.109 31.823 -0.176 0.000 0.985 64 V HN 0.600 nan 8.190 nan 0.000 0.443 65 K N 2.802 122.895 120.400 -0.510 0.000 2.248 65 K HA 0.453 4.773 4.320 0.001 0.000 0.281 65 K C -0.292 176.059 176.600 -0.415 0.000 1.054 65 K CA -0.144 55.751 56.287 -0.653 0.000 0.903 65 K CB 1.148 32.877 32.500 -1.285 0.000 1.077 65 K HN 0.745 nan 8.250 nan 0.000 0.474 66 T N 3.116 117.521 114.554 -0.248 0.000 2.794 66 T HA 0.172 4.522 4.350 0.001 0.000 0.280 66 T C -1.126 173.435 174.700 -0.231 0.000 0.987 66 T CA -0.613 61.360 62.100 -0.211 0.000 0.993 66 T CB 0.994 69.805 68.868 -0.094 0.000 0.939 66 T HN 0.712 nan 8.240 nan 0.000 0.449 67 E N 4.437 124.442 120.200 -0.325 0.000 2.156 67 E HA 0.523 4.874 4.350 0.001 0.000 0.279 67 E C -0.797 175.734 176.600 -0.116 0.000 0.965 67 E CA -0.581 55.608 56.400 -0.352 0.000 0.789 67 E CB 0.801 30.176 29.700 -0.541 0.000 1.098 67 E HN 0.560 nan 8.360 nan 0.000 0.397 68 L N 3.854 124.998 121.223 -0.131 0.000 2.331 68 L HA 0.261 4.602 4.340 0.001 0.000 0.268 68 L C 1.158 178.058 176.870 0.051 0.000 1.015 68 L CA -0.746 54.104 54.840 0.016 0.000 0.807 68 L CB 0.637 42.733 42.059 0.061 0.000 1.293 68 L HN 0.600 nan 8.230 nan 0.000 0.451 69 L N 1.341 122.619 121.223 0.091 0.000 2.081 69 L HA -0.150 4.191 4.340 0.001 0.000 0.212 69 L C 0.420 177.372 176.870 0.137 0.000 1.080 69 L CA 1.902 56.801 54.840 0.098 0.000 0.754 69 L CB -0.690 41.399 42.059 0.050 0.000 0.893 69 L HN 0.997 nan 8.230 nan 0.000 0.433 70 N N -4.608 114.169 118.700 0.127 0.000 3.039 70 N HA 0.190 4.931 4.740 0.001 0.000 0.257 70 N C 0.202 175.781 175.510 0.115 0.000 1.497 70 N CA -0.403 52.719 53.050 0.119 0.000 0.861 70 N CB 0.274 38.791 38.487 0.050 0.000 1.479 70 N HN -0.209 nan 8.380 nan 0.000 0.547 71 E N -0.269 119.972 120.200 0.069 0.000 2.153 71 E HA -0.107 4.243 4.350 0.001 0.000 0.194 71 E C 0.427 177.039 176.600 0.019 0.000 0.988 71 E CA 1.428 57.852 56.400 0.040 0.000 0.811 71 E CB -0.233 29.466 29.700 -0.002 0.000 0.746 71 E HN 0.529 nan 8.360 nan 0.000 0.466 72 D N -0.070 120.334 120.400 0.007 0.000 2.097 72 D HA -0.119 4.522 4.640 0.001 0.000 0.197 72 D C 1.870 178.152 176.300 -0.029 0.000 0.984 72 D CA 0.628 54.617 54.000 -0.018 0.000 0.826 72 D CB -0.225 40.559 40.800 -0.025 0.000 0.973 72 D HN 0.074 nan 8.370 nan 0.000 0.460 73 L N 1.410 122.635 121.223 0.004 0.000 1.990 73 L HA -0.192 4.149 4.340 0.001 0.000 0.213 73 L C 2.482 179.401 176.870 0.082 0.000 1.072 73 L CA 1.616 56.479 54.840 0.038 0.000 0.755 73 L CB -1.220 40.903 42.059 0.107 0.000 0.889 73 L HN -0.035 nan 8.230 nan 0.000 0.432 74 A N -1.125 121.746 122.820 0.084 0.000 1.865 74 A HA -0.302 4.019 4.320 0.001 0.000 0.217 74 A C 2.401 180.012 177.584 0.046 0.000 1.191 74 A CA 2.177 54.265 52.037 0.084 0.000 0.623 74 A CB -0.597 18.439 19.000 0.060 0.000 0.826 74 A HN 0.305 nan 8.150 nan 0.000 0.444 75 K N -0.001 120.401 120.400 0.004 0.000 2.044 75 K HA -0.201 4.120 4.320 0.001 0.000 0.210 75 K C 2.126 178.694 176.600 -0.054 0.000 1.049 75 K CA 2.085 58.358 56.287 -0.023 0.000 0.927 75 K CB -0.229 32.251 32.500 -0.033 0.000 0.713 75 K HN 0.572 nan 8.250 nan 0.000 0.443 76 K N -0.773 119.554 120.400 -0.122 0.000 2.032 76 K HA -0.200 4.121 4.320 0.001 0.000 0.209 76 K C 1.355 177.778 176.600 -0.296 0.000 1.048 76 K CA 1.789 57.915 56.287 -0.268 0.000 0.927 76 K CB -0.181 32.044 32.500 -0.459 0.000 0.712 76 K HN 0.201 nan 8.250 nan 0.000 0.441 77 Y N 0.815 121.130 120.300 0.025 0.000 2.466 77 Y HA 0.138 4.689 4.550 0.001 0.000 0.272 77 Y C 2.000 177.932 175.900 0.053 0.000 1.169 77 Y CA 0.130 58.260 58.100 0.049 0.000 1.285 77 Y CB 0.071 38.576 38.460 0.075 0.000 1.078 77 Y HN 0.084 nan 8.280 nan 0.000 0.523 78 K N 0.631 121.102 120.400 0.117 0.000 2.034 78 K HA -0.204 4.116 4.320 0.001 0.000 0.214 78 K C 0.276 176.908 176.600 0.053 0.000 1.051 78 K CA 2.173 58.492 56.287 0.054 0.000 0.931 78 K CB -0.078 32.425 32.500 0.006 0.000 0.715 78 K HN 0.217 nan 8.250 nan 0.000 0.446 79 D N 0.817 121.249 120.400 0.053 0.000 2.388 79 D HA 0.047 4.688 4.640 0.001 0.000 0.221 79 D C -0.404 175.944 176.300 0.080 0.000 1.133 79 D CA 0.196 54.227 54.000 0.050 0.000 0.831 79 D CB 0.360 41.175 40.800 0.026 0.000 0.962 79 D HN 0.192 nan 8.370 nan 0.000 0.502 80 E N 0.609 120.887 120.200 0.129 0.000 2.313 80 E HA 0.218 4.569 4.350 0.001 0.000 0.272 80 E C 0.184 176.884 176.600 0.167 0.000 1.038 80 E CA -0.644 55.849 56.400 0.155 0.000 0.863 80 E CB 2.310 32.147 29.700 0.227 0.000 1.060 80 E HN -0.163 nan 8.360 nan 0.000 0.402 81 V N 3.000 122.999 119.914 0.143 0.000 2.427 81 V HA 0.184 4.304 4.120 0.001 0.000 0.268 81 V C 0.385 176.568 176.094 0.150 0.000 1.046 81 V CA -0.370 62.009 62.300 0.132 0.000 0.970 81 V CB 0.632 32.527 31.823 0.119 0.000 1.001 81 V HN 0.467 nan 8.190 nan 0.000 0.476 82 V N 1.736 121.707 119.914 0.095 0.000 2.962 82 V HA 0.738 4.859 4.120 0.001 0.000 0.313 82 V C -0.977 175.099 176.094 -0.030 0.000 1.099 82 V CA -0.945 61.374 62.300 0.031 0.000 0.971 82 V CB 2.554 34.352 31.823 -0.042 0.000 1.028 82 V HN 0.644 nan 8.190 nan 0.000 0.430 83 D N 1.898 122.287 120.400 -0.019 0.000 2.163 83 D HA 0.643 5.283 4.640 0.001 0.000 0.248 83 D C -0.545 175.681 176.300 -0.123 0.000 1.035 83 D CA -0.151 53.830 54.000 -0.032 0.000 0.872 83 D CB 2.306 43.160 40.800 0.090 0.000 1.183 83 D HN 0.536 nan 8.370 nan 0.000 0.445 84 V N 2.203 122.031 119.914 -0.143 0.000 2.513 84 V HA 0.340 4.461 4.120 0.001 0.000 0.299 84 V C -1.070 175.013 176.094 -0.019 0.000 1.035 84 V CA -0.725 61.471 62.300 -0.174 0.000 0.889 84 V CB 1.414 33.036 31.823 -0.334 0.000 0.988 84 V HN 0.456 nan 8.190 nan 0.000 0.440 85 Y N 2.600 122.829 120.300 -0.118 0.000 2.396 85 Y HA 0.786 5.337 4.550 0.001 0.000 0.332 85 Y C 0.116 175.960 175.900 -0.093 0.000 1.034 85 Y CA -0.066 57.990 58.100 -0.072 0.000 1.057 85 Y CB 2.060 40.477 38.460 -0.072 0.000 1.220 85 Y HN 0.850 nan 8.280 nan 0.000 0.440 86 G N 1.499 110.252 108.800 -0.078 0.000 2.495 86 G HA2 0.384 4.345 3.960 0.001 0.000 0.294 86 G HA3 0.384 4.345 3.960 0.001 0.000 0.294 86 G C -1.810 173.057 174.900 -0.055 0.000 1.397 86 G CA -0.882 44.208 45.100 -0.017 0.000 0.790 86 G HN 0.534 nan 8.290 nan 0.000 0.486 87 S N -0.584 115.131 115.700 0.026 0.000 2.422 87 S HA 0.485 4.956 4.470 0.001 0.000 0.308 87 S C 0.404 175.055 174.600 0.086 0.000 1.097 87 S CA -0.639 57.596 58.200 0.059 0.000 1.099 87 S CB -0.437 62.827 63.200 0.107 0.000 0.976 87 S HN 0.817 nan 8.310 nan 0.000 0.471 88 N N 3.239 121.902 118.700 -0.062 0.000 2.495 88 N HA 0.621 5.362 4.740 0.001 0.000 0.280 88 N C -0.701 174.896 175.510 0.145 0.000 1.168 88 N CA -0.780 52.198 53.050 -0.120 0.000 0.978 88 N CB 0.649 38.855 38.487 -0.469 0.000 1.191 88 N HN 0.610 nan 8.380 nan 0.000 0.497 89 Y N -2.651 117.606 120.300 -0.071 0.000 2.634 89 Y HA 0.500 5.050 4.550 0.001 0.000 0.340 89 Y C -0.763 175.018 175.900 -0.199 0.000 1.058 89 Y CA -1.200 56.921 58.100 0.035 0.000 1.081 89 Y CB 0.974 39.515 38.460 0.134 0.000 1.295 89 Y HN 0.562 nan 8.280 nan 0.000 0.487 90 Y N -0.253 120.171 120.300 0.207 0.000 2.452 90 Y HA 0.356 4.906 4.550 0.001 0.000 0.262 90 Y C 0.159 176.166 175.900 0.178 0.000 1.089 90 Y CA -0.400 57.758 58.100 0.097 0.000 1.262 90 Y CB 0.796 39.316 38.460 0.101 0.000 1.236 90 Y HN 0.333 nan 8.280 nan 0.000 0.512 91 V N 2.304 122.467 119.914 0.415 0.000 2.555 91 V HA 0.011 4.131 4.120 0.001 0.000 0.286 91 V C 0.349 176.640 176.094 0.329 0.000 1.044 91 V CA -0.089 62.383 62.300 0.288 0.000 1.026 91 V CB 0.196 32.127 31.823 0.179 0.000 0.981 91 V HN 0.616 nan 8.190 nan 0.000 0.480 92 N N 1.043 119.885 118.700 0.237 0.000 2.708 92 N HA -0.213 4.528 4.740 0.001 0.000 0.251 92 N C 0.298 176.025 175.510 0.361 0.000 1.123 92 N CA 0.724 53.922 53.050 0.246 0.000 0.739 92 N CB -0.905 37.691 38.487 0.181 0.000 1.113 92 N HN 0.763 nan 8.380 nan 0.000 0.561 93 c N 1.942 120.755 118.600 0.355 0.000 2.416 93 c HA 0.356 4.927 4.570 0.001 0.000 0.355 93 c C -0.170 174.097 174.090 0.295 0.000 1.211 93 c CA -0.539 55.944 56.329 0.257 0.000 1.699 93 c CB -1.265 41.228 42.510 -0.028 0.000 2.310 93 c HN 0.301 nan 8.230 nan 0.000 0.539 94 Y N 8.208 128.610 120.300 0.170 0.000 2.361 94 Y HA 0.759 5.309 4.550 0.001 0.000 0.337 94 Y C -0.786 175.151 175.900 0.062 0.000 0.965 94 Y CA -2.089 56.052 58.100 0.069 0.000 1.091 94 Y CB 0.843 39.345 38.460 0.069 0.000 1.182 94 Y HN 0.749 nan 8.280 nan 0.000 0.450 108 K N -0.645 119.840 120.400 0.143 0.000 2.469 108 K HA 0.850 5.171 4.320 0.001 0.000 0.254 108 K C -1.749 174.949 176.600 0.163 0.000 0.939 108 K CA -0.774 55.594 56.287 0.135 0.000 0.812 108 K CB 2.620 34.989 32.500 -0.218 0.000 1.301 108 K HN -0.022 nan 8.250 nan 0.000 0.433 109 T N 0.499 115.062 114.554 0.015 0.000 2.864 109 T HA 0.543 4.894 4.350 0.001 0.000 0.299 109 T C -1.327 173.125 174.700 -0.412 0.000 1.166 109 T CA -0.434 61.424 62.100 -0.405 0.000 1.007 109 T CB 1.218 69.543 68.868 -0.905 0.000 1.219 109 T HN 0.759 nan 8.240 nan 0.000 0.506 110 c N 3.200 121.378 118.600 -0.702 0.000 2.719 110 c HA 0.973 5.544 4.570 0.001 0.000 0.327 110 c C -0.110 173.567 174.090 -0.689 0.000 1.238 110 c CA -0.614 55.275 56.329 -0.733 0.000 1.727 110 c CB 0.967 42.911 42.510 -0.943 0.000 2.256 110 c HN 1.063 nan 8.230 nan 0.000 0.489 111 M N 0.436 119.767 119.600 -0.450 0.000 3.604 111 M HA 0.649 5.130 4.480 0.001 0.000 0.301 111 M C -2.236 173.896 176.300 -0.280 0.000 1.414 111 M CA -0.713 54.481 55.300 -0.176 0.000 0.860 111 M CB 1.600 34.108 32.600 -0.153 0.000 1.797 111 M HN 0.532 nan 8.290 nan 0.000 0.489 112 Y N -0.186 120.155 120.300 0.067 0.000 2.524 112 Y HA 0.658 5.209 4.550 0.001 0.000 0.347 112 Y C 0.890 176.801 175.900 0.019 0.000 1.005 112 Y CA 0.373 58.501 58.100 0.045 0.000 1.025 112 Y CB 2.135 40.649 38.460 0.090 0.000 1.275 112 Y HN 1.131 nan 8.280 nan 0.000 0.460 113 G N 1.635 110.525 108.800 0.150 0.000 2.672 113 G HA2 -0.089 3.871 3.960 0.001 0.000 0.324 113 G HA3 -0.089 3.871 3.960 0.001 0.000 0.324 113 G C 1.205 176.087 174.900 -0.030 0.000 1.286 113 G CA 0.956 46.088 45.100 0.053 0.000 1.004 113 G HN 2.086 nan 8.290 nan 0.000 0.548 114 G N -1.357 107.408 108.800 -0.059 0.000 2.168 114 G HA2 -0.192 3.769 3.960 0.001 0.000 0.263 114 G HA3 -0.192 3.769 3.960 0.001 0.000 0.263 114 G C 0.380 175.200 174.900 -0.133 0.000 0.977 114 G CA 1.086 46.138 45.100 -0.081 0.000 0.659 114 G HN 1.461 nan 8.290 nan 0.000 0.533 115 I N 1.789 122.233 120.570 -0.210 0.000 2.336 115 I HA 0.581 4.752 4.170 0.001 0.000 0.292 115 I C 0.476 176.324 176.117 -0.448 0.000 0.991 115 I CA 0.038 61.111 61.300 -0.378 0.000 1.227 115 I CB 1.948 39.620 38.000 -0.547 0.000 1.366 115 I HN 0.256 nan 8.210 nan 0.000 0.466 116 T N 2.006 116.354 114.554 -0.343 0.000 2.952 116 T HA 0.486 4.837 4.350 0.001 0.000 0.305 116 T C -0.590 174.036 174.700 -0.123 0.000 1.064 116 T CA -1.231 60.734 62.100 -0.225 0.000 1.008 116 T CB 1.412 70.200 68.868 -0.134 0.000 1.078 116 T HN 0.334 nan 8.240 nan 0.000 0.459 117 K N 1.327 121.726 120.400 -0.002 0.000 2.355 117 K HA 0.188 4.508 4.320 0.001 0.000 0.270 117 K C 0.993 177.609 176.600 0.026 0.000 1.003 117 K CA -0.345 55.988 56.287 0.076 0.000 0.957 117 K CB 0.416 32.993 32.500 0.128 0.000 0.939 117 K HN 0.834 nan 8.250 nan 0.000 0.482 118 H N 1.621 120.690 119.070 -0.001 0.000 2.355 118 H HA 0.001 4.557 4.556 0.001 0.000 0.303 118 H C -0.022 175.313 175.328 0.011 0.000 1.061 118 H CA 0.719 56.775 56.048 0.015 0.000 1.368 118 H CB 0.267 30.072 29.762 0.071 0.000 1.412 118 H HN 0.649 nan 8.280 nan 0.000 0.523 119 E N 0.544 120.638 120.200 -0.176 0.000 2.498 119 E HA 0.074 4.425 4.350 0.001 0.000 0.252 119 E C 0.380 176.865 176.600 -0.191 0.000 1.025 119 E CA 0.754 57.040 56.400 -0.191 0.000 0.938 119 E CB -0.414 29.275 29.700 -0.017 0.000 0.947 119 E HN 0.844 nan 8.360 nan 0.000 0.478 120 G N 4.527 113.193 108.800 -0.224 0.000 2.157 120 G HA2 -0.280 3.681 3.960 0.001 0.000 0.239 120 G HA3 -0.280 3.681 3.960 0.001 0.000 0.239 120 G C 0.582 175.338 174.900 -0.241 0.000 0.982 120 G CA 0.266 45.261 45.100 -0.175 0.000 0.650 120 G HN 0.615 nan 8.290 nan 0.000 0.527 121 N N 0.277 118.755 118.700 -0.371 0.000 2.234 121 N HA 0.205 4.945 4.740 0.001 0.000 0.227 121 N C 0.034 175.105 175.510 -0.731 0.000 1.151 121 N CA -0.123 52.622 53.050 -0.508 0.000 0.865 121 N CB 0.159 38.347 38.487 -0.497 0.000 1.066 121 N HN 0.528 nan 8.380 nan 0.000 0.515 122 H N -0.763 118.141 119.070 -0.277 0.000 2.690 122 H HA 0.246 4.803 4.556 0.001 0.000 0.368 122 H C -0.178 174.977 175.328 -0.289 0.000 1.150 122 H CA -0.614 55.289 56.048 -0.242 0.000 1.174 122 H CB 0.816 30.522 29.762 -0.094 0.000 1.684 122 H HN -0.079 nan 8.280 nan 0.000 0.538 123 F N 0.607 120.632 119.950 0.124 0.000 2.472 123 F HA -0.048 4.480 4.527 0.001 0.000 0.312 123 F C 1.979 177.811 175.800 0.053 0.000 1.256 123 F CA 0.319 58.356 58.000 0.061 0.000 1.275 123 F CB 0.547 39.574 39.000 0.044 0.000 1.228 123 F HN 0.547 nan 8.300 nan 0.000 0.567 124 D N -0.368 120.181 120.400 0.249 0.000 2.323 124 D HA -0.032 4.609 4.640 0.001 0.000 0.218 124 D C 0.538 176.896 176.300 0.095 0.000 0.973 124 D CA 0.766 54.843 54.000 0.129 0.000 0.890 124 D CB 0.033 40.896 40.800 0.105 0.000 1.011 124 D HN 0.533 nan 8.370 nan 0.000 0.499 125 N N -0.196 118.561 118.700 0.094 0.000 2.378 125 N HA 0.207 4.948 4.740 0.001 0.000 0.243 125 N C 0.392 175.938 175.510 0.059 0.000 1.137 125 N CA 0.041 53.127 53.050 0.060 0.000 0.862 125 N CB 0.779 39.291 38.487 0.041 0.000 1.116 125 N HN 0.080 nan 8.380 nan 0.000 0.499 126 G N 0.903 109.751 108.800 0.081 0.000 2.305 126 G HA2 -0.302 3.658 3.960 0.001 0.000 0.287 126 G HA3 -0.302 3.658 3.960 0.001 0.000 0.287 126 G C -0.200 174.747 174.900 0.079 0.000 1.036 126 G CA 0.002 45.145 45.100 0.073 0.000 0.887 126 G HN 0.365 nan 8.290 nan 0.000 0.505 127 N N -0.949 117.814 118.700 0.105 0.000 2.483 127 N HA 0.669 5.410 4.740 0.001 0.000 0.269 127 N C 0.572 176.108 175.510 0.044 0.000 1.209 127 N CA -0.262 52.812 53.050 0.040 0.000 0.969 127 N CB 0.653 39.126 38.487 -0.023 0.000 1.173 127 N HN 0.277 nan 8.380 nan 0.000 0.475 128 L N 1.259 122.468 121.223 -0.023 0.000 2.309 128 L HA 0.389 4.730 4.340 0.001 0.000 0.282 128 L C 0.032 176.803 176.870 -0.165 0.000 1.036 128 L CA -0.855 53.969 54.840 -0.026 0.000 0.806 128 L CB 1.540 43.598 42.059 -0.002 0.000 1.220 128 L HN 0.456 nan 8.230 nan 0.000 0.429 129 Q N 2.690 122.365 119.800 -0.208 0.000 2.256 129 Q HA 0.262 4.603 4.340 0.001 0.000 0.254 129 Q C -0.987 174.931 176.000 -0.136 0.000 0.916 129 Q CA -0.066 55.551 55.803 -0.309 0.000 0.932 129 Q CB 1.046 29.495 28.738 -0.481 0.000 1.207 129 Q HN 0.529 nan 8.270 nan 0.000 0.426 130 N N 1.920 120.539 118.700 -0.136 0.000 2.479 130 N HA 0.460 5.201 4.740 0.001 0.000 0.285 130 N C -1.422 174.029 175.510 -0.098 0.000 1.075 130 N CA -0.599 52.392 53.050 -0.099 0.000 0.967 130 N CB 1.479 39.909 38.487 -0.095 0.000 1.137 130 N HN 0.296 nan 8.380 nan 0.000 0.472 131 V N 2.788 122.642 119.914 -0.099 0.000 2.448 131 V HA 0.294 4.415 4.120 0.001 0.000 0.295 131 V C -0.390 175.593 176.094 -0.185 0.000 1.025 131 V CA -0.832 61.404 62.300 -0.107 0.000 0.859 131 V CB 1.593 33.376 31.823 -0.066 0.000 0.988 131 V HN 0.470 nan 8.190 nan 0.000 0.431 132 L N 6.569 127.673 121.223 -0.198 0.000 2.290 132 L HA 0.572 4.913 4.340 0.001 0.000 0.284 132 L C -0.344 176.287 176.870 -0.398 0.000 1.078 132 L CA 0.412 55.081 54.840 -0.284 0.000 0.815 132 L CB 1.346 43.280 42.059 -0.208 0.000 1.162 132 L HN 0.465 nan 8.230 nan 0.000 0.435 133 V N 6.233 125.746 119.914 -0.668 0.000 2.370 133 V HA 0.523 4.644 4.120 0.001 0.000 0.283 133 V C 0.177 175.889 176.094 -0.637 0.000 1.023 133 V CA -0.651 61.181 62.300 -0.781 0.000 0.857 133 V CB 1.212 32.190 31.823 -1.409 0.000 0.985 133 V HN 0.676 nan 8.190 nan 0.000 0.443 134 R N 3.334 123.587 120.500 -0.412 0.000 2.295 134 R HA 0.638 4.979 4.340 0.001 0.000 0.324 134 R C -1.210 174.847 176.300 -0.404 0.000 0.968 134 R CA -0.541 55.339 56.100 -0.367 0.000 0.837 134 R CB 2.039 32.176 30.300 -0.272 0.000 1.133 134 R HN 0.544 nan 8.270 nan 0.000 0.450 135 V N 4.560 124.232 119.914 -0.403 0.000 2.427 135 V HA 0.320 4.441 4.120 0.001 0.000 0.286 135 V C -0.815 174.972 176.094 -0.511 0.000 1.034 135 V CA -0.654 61.450 62.300 -0.326 0.000 0.893 135 V CB 1.083 32.843 31.823 -0.105 0.000 0.982 135 V HN 0.597 nan 8.190 nan 0.000 0.452 136 Y N 2.474 122.581 120.300 -0.321 0.000 2.326 136 Y HA 0.506 5.057 4.550 0.002 0.000 0.331 136 Y C 0.361 176.163 175.900 -0.164 0.000 0.962 136 Y CA -0.587 57.355 58.100 -0.262 0.000 1.167 136 Y CB 1.660 39.869 38.460 -0.418 0.000 1.148 136 Y HN 0.613 nan 8.280 nan 0.000 0.463 137 E N 3.668 123.892 120.200 0.040 0.000 2.185 137 E HA 0.247 4.598 4.350 0.001 0.000 0.261 137 E C -0.731 175.928 176.600 0.098 0.000 0.879 137 E CA -0.815 55.628 56.400 0.072 0.000 0.756 137 E CB 0.995 30.754 29.700 0.098 0.000 1.152 137 E HN 0.590 nan 8.360 nan 0.000 0.416 138 N N 3.776 122.541 118.700 0.108 0.000 2.714 138 N HA -0.242 4.498 4.740 0.001 0.000 0.252 138 N C -0.625 174.941 175.510 0.094 0.000 1.014 138 N CA 1.181 54.286 53.050 0.093 0.000 0.735 138 N CB -0.817 37.716 38.487 0.077 0.000 0.924 138 N HN 0.808 nan 8.380 nan 0.000 0.540 139 K N -3.154 117.323 120.400 0.128 0.000 3.341 139 K HA -0.249 4.072 4.320 0.001 0.000 0.305 139 K C 0.048 176.765 176.600 0.195 0.000 1.270 139 K CA 0.892 57.268 56.287 0.148 0.000 0.897 139 K CB -0.495 32.050 32.500 0.075 0.000 1.264 139 K HN 0.387 nan 8.250 nan 0.000 0.468 140 R N 1.580 122.185 120.500 0.175 0.000 2.599 140 R HA 0.221 4.562 4.340 0.001 0.000 0.295 140 R C -0.859 175.428 176.300 -0.022 0.000 0.963 140 R CA -0.682 55.483 56.100 0.108 0.000 0.883 140 R CB 1.339 31.664 30.300 0.042 0.000 1.171 140 R HN 0.020 nan 8.270 nan 0.000 0.450 141 N N 1.783 120.378 118.700 -0.175 0.000 2.448 141 N HA -0.009 4.732 4.740 0.001 0.000 0.250 141 N C 0.660 176.014 175.510 -0.259 0.000 1.136 141 N CA 0.221 52.962 53.050 -0.515 0.000 0.953 141 N CB 0.862 38.996 38.487 -0.588 0.000 1.251 141 N HN 0.597 nan 8.380 nan 0.000 0.502 142 T N 0.675 115.101 114.554 -0.214 0.000 2.983 142 T HA 0.136 4.487 4.350 0.001 0.000 0.250 142 T C 1.024 175.671 174.700 -0.088 0.000 1.037 142 T CA 0.249 62.285 62.100 -0.106 0.000 1.142 142 T CB -0.053 68.783 68.868 -0.053 0.000 0.876 142 T HN 0.402 nan 8.240 nan 0.000 0.455 143 I N -0.557 119.953 120.570 -0.100 0.000 2.769 143 I HA 0.790 4.961 4.170 0.001 0.000 0.298 143 I C -1.704 174.383 176.117 -0.050 0.000 1.128 143 I CA -1.213 60.069 61.300 -0.030 0.000 1.031 143 I CB 1.917 39.953 38.000 0.062 0.000 1.235 143 I HN -0.017 nan 8.210 nan 0.000 0.423 144 S N 4.856 120.542 115.700 -0.024 0.000 2.548 144 S HA 0.931 5.402 4.470 0.001 0.000 0.286 144 S C -0.946 173.657 174.600 0.005 0.000 1.098 144 S CA -0.430 57.721 58.200 -0.082 0.000 0.930 144 S CB 1.986 65.086 63.200 -0.168 0.000 1.070 144 S HN 0.694 nan 8.310 nan 0.000 0.480 145 F N -0.519 119.267 119.950 -0.273 0.000 2.668 145 F HA 0.722 5.250 4.527 0.001 0.000 0.309 145 F C -0.897 174.703 175.800 -0.332 0.000 1.117 145 F CA -1.060 56.716 58.000 -0.373 0.000 0.951 145 F CB 0.912 39.422 39.000 -0.817 0.000 1.323 145 F HN 0.401 nan 8.300 nan 0.000 0.451 146 E N 1.648 121.733 120.200 -0.191 0.000 2.191 146 E HA 0.601 4.952 4.350 0.001 0.000 0.274 146 E C -0.919 175.626 176.600 -0.092 0.000 0.948 146 E CA -1.230 55.048 56.400 -0.202 0.000 0.802 146 E CB 2.632 32.266 29.700 -0.111 0.000 1.137 146 E HN 0.687 nan 8.360 nan 0.000 0.397 147 V N 0.308 120.149 119.914 -0.121 0.000 3.019 147 V HA 0.599 4.720 4.120 0.001 0.000 0.317 147 V C -0.965 175.106 176.094 -0.039 0.000 1.094 147 V CA -0.796 61.491 62.300 -0.022 0.000 1.000 147 V CB 1.912 33.741 31.823 0.011 0.000 1.060 147 V HN 0.556 nan 8.190 nan 0.000 0.443 148 Q N 0.936 120.726 119.800 -0.018 0.000 2.375 148 Q HA 0.802 5.143 4.340 0.001 0.000 0.271 148 Q C -0.497 175.488 176.000 -0.026 0.000 1.074 148 Q CA -0.153 55.638 55.803 -0.021 0.000 0.808 148 Q CB 2.111 30.848 28.738 -0.002 0.000 1.327 148 Q HN 1.103 nan 8.270 nan 0.000 0.441 149 T N -0.468 114.087 114.554 0.001 0.000 2.868 149 T HA 0.380 4.731 4.350 0.001 0.000 0.306 149 T C -1.007 173.778 174.700 0.140 0.000 1.224 149 T CA -0.613 61.505 62.100 0.030 0.000 1.012 149 T CB 0.943 69.809 68.868 -0.004 0.000 1.221 149 T HN 0.709 nan 8.240 nan 0.000 0.499 150 D N 1.287 121.800 120.400 0.188 0.000 2.395 150 D HA 0.205 4.846 4.640 0.001 0.000 0.213 150 D C 0.025 176.572 176.300 0.411 0.000 1.110 150 D CA -0.129 54.069 54.000 0.330 0.000 0.835 150 D CB 0.150 41.095 40.800 0.241 0.000 0.965 150 D HN 0.363 nan 8.370 nan 0.000 0.505 151 K N 0.605 121.133 120.400 0.213 0.000 2.159 151 K HA 0.331 4.652 4.320 0.001 0.000 0.266 151 K C 0.781 177.331 176.600 -0.084 0.000 0.975 151 K CA -0.684 55.574 56.287 -0.048 0.000 0.865 151 K CB 2.357 34.810 32.500 -0.077 0.000 1.087 151 K HN -0.208 nan 8.250 nan 0.000 0.446 152 K N 0.521 120.669 120.400 -0.421 0.000 2.001 152 K HA -0.067 4.253 4.320 0.001 0.000 0.208 152 K C 0.944 177.456 176.600 -0.145 0.000 1.048 152 K CA 0.976 56.999 56.287 -0.439 0.000 0.932 152 K CB 0.062 32.204 32.500 -0.597 0.000 0.715 152 K HN 0.384 nan 8.250 nan 0.000 0.437 153 S N 1.474 117.079 115.700 -0.159 0.000 2.423 153 S HA 0.260 4.731 4.470 0.001 0.000 0.317 153 S C -0.819 173.733 174.600 -0.080 0.000 1.065 153 S CA -0.736 57.413 58.200 -0.084 0.000 1.111 153 S CB 0.801 63.955 63.200 -0.077 0.000 0.968 153 S HN 0.055 nan 8.310 nan 0.000 0.474 154 V N 5.769 125.658 119.914 -0.042 0.000 2.667 154 V HA 0.684 4.805 4.120 0.001 0.000 0.308 154 V C 0.500 176.561 176.094 -0.055 0.000 1.048 154 V CA -0.431 61.838 62.300 -0.052 0.000 0.928 154 V CB 1.959 33.764 31.823 -0.029 0.000 1.004 154 V HN 1.050 nan 8.190 nan 0.000 0.444 155 T N 3.784 118.290 114.554 -0.080 0.000 2.900 155 T HA 0.379 4.730 4.350 0.001 0.000 0.307 155 T C 1.195 175.840 174.700 -0.092 0.000 1.065 155 T CA 0.183 62.231 62.100 -0.086 0.000 1.105 155 T CB 1.316 70.123 68.868 -0.101 0.000 0.979 155 T HN 1.168 nan 8.240 nan 0.000 0.544 156 A N 0.909 123.658 122.820 -0.118 0.000 2.014 156 A HA -0.044 4.277 4.320 0.001 0.000 0.218 156 A C 2.413 179.971 177.584 -0.044 0.000 1.163 156 A CA 1.449 53.328 52.037 -0.262 0.000 0.652 156 A CB -0.934 17.783 19.000 -0.472 0.000 0.808 156 A HN 0.998 nan 8.150 nan 0.000 0.449 157 Q N -0.058 119.651 119.800 -0.151 0.000 2.030 157 Q HA -0.282 4.058 4.340 0.001 0.000 0.204 157 Q C 2.053 177.964 176.000 -0.149 0.000 0.986 157 Q CA 2.172 57.706 55.803 -0.448 0.000 0.843 157 Q CB -0.241 28.048 28.738 -0.748 0.000 0.904 157 Q HN 0.799 nan 8.270 nan 0.000 0.420 158 E N -0.020 120.106 120.200 -0.123 0.000 2.035 158 E HA -0.261 4.090 4.350 0.001 0.000 0.204 158 E C 2.086 178.602 176.600 -0.140 0.000 1.025 158 E CA 1.974 58.229 56.400 -0.242 0.000 0.835 158 E CB -0.338 29.070 29.700 -0.487 0.000 0.764 158 E HN 0.465 nan 8.360 nan 0.000 0.457 159 L N 0.729 121.939 121.223 -0.021 0.000 2.043 159 L HA -0.224 4.116 4.340 0.001 0.000 0.212 159 L C 2.603 179.620 176.870 0.246 0.000 1.075 159 L CA 1.530 56.441 54.840 0.118 0.000 0.752 159 L CB -0.669 41.528 42.059 0.230 0.000 0.891 159 L HN 0.300 nan 8.230 nan 0.000 0.432 160 D N 0.640 121.278 120.400 0.396 0.000 2.097 160 D HA -0.185 4.455 4.640 0.001 0.000 0.195 160 D C 2.159 178.671 176.300 0.353 0.000 0.989 160 D CA 1.434 55.703 54.000 0.449 0.000 0.827 160 D CB -0.058 41.126 40.800 0.639 0.000 0.966 160 D HN 0.251 nan 8.370 nan 0.000 0.456 161 I N 0.320 121.128 120.570 0.396 0.000 2.091 161 I HA -0.321 3.850 4.170 0.001 0.000 0.239 161 I C 2.528 178.876 176.117 0.386 0.000 1.061 161 I CA 1.519 63.133 61.300 0.524 0.000 1.317 161 I CB -0.208 38.093 38.000 0.500 0.000 1.031 161 I HN 0.005 nan 8.210 nan 0.000 0.401 162 K N 0.467 121.012 120.400 0.241 0.000 2.103 162 K HA -0.181 4.140 4.320 0.001 0.000 0.207 162 K C 2.169 178.938 176.600 0.283 0.000 1.048 162 K CA 1.599 58.008 56.287 0.204 0.000 0.930 162 K CB -0.293 32.256 32.500 0.081 0.000 0.716 162 K HN 0.387 nan 8.250 nan 0.000 0.444 163 A N 1.313 124.305 122.820 0.287 0.000 1.929 163 A HA -0.107 4.214 4.320 0.001 0.000 0.216 163 A C 1.972 179.742 177.584 0.309 0.000 1.176 163 A CA 0.983 53.257 52.037 0.395 0.000 0.628 163 A CB -0.213 18.945 19.000 0.263 0.000 0.816 163 A HN 0.177 nan 8.150 nan 0.000 0.444 164 R N -0.547 120.079 120.500 0.210 0.000 2.073 164 R HA -0.109 4.232 4.340 0.001 0.000 0.229 164 R C 2.126 178.550 176.300 0.207 0.000 1.120 164 R CA 1.258 57.427 56.100 0.116 0.000 0.967 164 R CB -0.505 29.731 30.300 -0.107 0.000 0.862 164 R HN 0.597 nan 8.270 nan 0.000 0.436 165 N N 1.149 120.033 118.700 0.307 0.000 2.037 165 N HA -0.248 4.492 4.740 0.001 0.000 0.196 165 N C 1.477 177.090 175.510 0.172 0.000 1.034 165 N CA 1.591 54.807 53.050 0.277 0.000 0.861 165 N CB -0.320 38.349 38.487 0.303 0.000 1.039 165 N HN 0.144 nan 8.380 nan 0.000 0.427 166 F N 0.489 120.434 119.950 -0.009 0.000 2.186 166 F HA 0.060 4.588 4.527 0.001 0.000 0.299 166 F C 1.888 177.531 175.800 -0.262 0.000 1.090 166 F CA 1.010 58.895 58.000 -0.193 0.000 1.307 166 F CB -0.223 38.541 39.000 -0.393 0.000 1.019 166 F HN 0.089 nan 8.300 nan 0.000 0.489 167 L N -0.405 120.837 121.223 0.031 0.000 2.156 167 L HA -0.146 4.195 4.340 0.001 0.000 0.208 167 L C 2.403 179.216 176.870 -0.095 0.000 1.095 167 L CA 0.805 55.612 54.840 -0.055 0.000 0.770 167 L CB -0.529 41.513 42.059 -0.029 0.000 0.914 167 L HN 0.135 nan 8.230 nan 0.000 0.439 168 I N 0.188 120.733 120.570 -0.043 0.000 2.208 168 I HA -0.332 3.839 4.170 0.001 0.000 0.245 168 I C 2.200 178.297 176.117 -0.034 0.000 1.097 168 I CA 1.236 62.541 61.300 0.007 0.000 1.363 168 I CB -0.343 37.738 38.000 0.134 0.000 1.051 168 I HN 0.376 nan 8.210 nan 0.000 0.413 169 N N 0.696 119.330 118.700 -0.110 0.000 2.109 169 N HA -0.186 4.555 4.740 0.001 0.000 0.188 169 N C 1.862 177.232 175.510 -0.234 0.000 1.034 169 N CA 1.192 54.139 53.050 -0.171 0.000 0.846 169 N CB -0.297 38.040 38.487 -0.251 0.000 1.010 169 N HN 0.186 nan 8.380 nan 0.000 0.425 170 K N 0.903 121.076 120.400 -0.379 0.000 2.243 170 K HA 0.079 4.400 4.320 0.001 0.000 0.201 170 K C 0.701 177.212 176.600 -0.149 0.000 1.051 170 K CA 1.237 57.320 56.287 -0.340 0.000 0.970 170 K CB 0.377 32.544 32.500 -0.556 0.000 0.755 170 K HN -0.104 nan 8.250 nan 0.000 0.465 171 K N -0.149 120.195 120.400 -0.092 0.000 2.517 171 K HA 0.191 4.511 4.320 0.001 0.000 0.210 171 K C -0.425 176.205 176.600 0.051 0.000 1.166 171 K CA 0.013 56.308 56.287 0.014 0.000 1.030 171 K CB 0.596 33.142 32.500 0.077 0.000 0.974 171 K HN 0.049 nan 8.250 nan 0.000 0.585 172 N N 1.417 120.121 118.700 0.006 0.000 2.725 172 N HA -0.206 4.535 4.740 0.001 0.000 0.249 172 N C 0.875 176.423 175.510 0.064 0.000 1.103 172 N CA 0.668 53.736 53.050 0.031 0.000 0.707 172 N CB -1.555 36.941 38.487 0.014 0.000 1.043 172 N HN 0.171 nan 8.380 nan 0.000 0.553 173 L N -0.910 120.330 121.223 0.029 0.000 2.082 173 L HA -0.202 4.138 4.340 0.001 0.000 0.223 173 L C 0.104 176.878 176.870 -0.160 0.000 1.086 173 L CA 2.013 56.799 54.840 -0.090 0.000 0.793 173 L CB -0.214 41.587 42.059 -0.430 0.000 0.896 173 L HN 0.318 nan 8.230 nan 0.000 0.441 174 Y N -0.589 119.781 120.300 0.116 0.000 2.409 174 Y HA 0.645 5.196 4.550 0.001 0.000 0.343 174 Y C 0.256 176.206 175.900 0.083 0.000 0.973 174 Y CA -1.491 56.657 58.100 0.080 0.000 1.064 174 Y CB 1.385 39.882 38.460 0.062 0.000 1.207 174 Y HN 0.135 nan 8.280 nan 0.000 0.452 175 E N 0.929 121.274 120.200 0.242 0.000 2.404 175 E HA 0.259 4.610 4.350 0.001 0.000 0.264 175 E C -0.006 176.706 176.600 0.187 0.000 0.946 175 E CA -0.826 55.691 56.400 0.195 0.000 0.806 175 E CB 1.700 31.491 29.700 0.152 0.000 1.334 175 E HN 0.498 nan 8.360 nan 0.000 0.429 176 F N 1.541 121.547 119.950 0.093 0.000 2.069 176 F HA -0.205 4.323 4.527 0.001 0.000 0.298 176 F C 1.364 177.211 175.800 0.079 0.000 1.113 176 F CA 2.198 60.247 58.000 0.081 0.000 1.214 176 F CB 0.019 39.056 39.000 0.060 0.000 0.978 176 F HN 0.392 nan 8.300 nan 0.000 0.474 177 N N -1.060 117.738 118.700 0.164 0.000 2.387 177 N HA 0.074 4.815 4.740 0.001 0.000 0.176 177 N C 0.072 175.599 175.510 0.029 0.000 1.022 177 N CA 0.742 53.833 53.050 0.068 0.000 0.883 177 N CB 0.172 38.795 38.487 0.228 0.000 1.019 177 N HN 0.323 nan 8.380 nan 0.000 0.435 178 S N -1.779 113.970 115.700 0.083 0.000 2.840 178 S HA 0.616 5.087 4.470 0.001 0.000 0.307 178 S C -0.859 173.819 174.600 0.129 0.000 1.180 178 S CA -0.921 57.337 58.200 0.096 0.000 0.846 178 S CB 1.889 65.133 63.200 0.073 0.000 1.233 178 S HN -0.066 nan 8.310 nan 0.000 0.548 179 S N 0.926 116.706 115.700 0.133 0.000 2.526 179 S HA 0.624 5.095 4.470 0.001 0.000 0.293 179 S C -2.400 172.220 174.600 0.034 0.000 1.092 179 S CA -1.862 56.424 58.200 0.144 0.000 0.980 179 S CB 1.579 64.926 63.200 0.245 0.000 1.048 179 S HN 0.578 nan 8.310 nan 0.000 0.483 180 P HA 0.106 nan 4.420 nan 0.000 0.247 180 P C -0.828 176.217 177.300 -0.425 0.000 1.225 180 P CA 0.388 63.313 63.100 -0.291 0.000 0.768 180 P CB -0.335 31.104 31.700 -0.436 0.000 1.020 181 Y N -0.698 119.621 120.300 0.031 0.000 2.409 181 Y HA 0.305 4.855 4.550 0.001 0.000 0.339 181 Y C 1.752 177.688 175.900 0.060 0.000 1.033 181 Y CA -0.817 57.303 58.100 0.034 0.000 1.094 181 Y CB 1.375 39.843 38.460 0.013 0.000 1.210 181 Y HN -0.287 nan 8.280 nan 0.000 0.456 182 E N 1.128 121.461 120.200 0.222 0.000 2.021 182 E HA -0.019 4.332 4.350 0.001 0.000 0.189 182 E C 0.283 176.990 176.600 0.179 0.000 0.980 182 E CA 1.298 57.797 56.400 0.165 0.000 0.803 182 E CB 0.076 29.851 29.700 0.125 0.000 0.766 182 E HN 0.680 nan 8.360 nan 0.000 0.449 183 T N -2.400 112.259 114.554 0.174 0.000 2.924 183 T HA 0.793 5.144 4.350 0.001 0.000 0.291 183 T C 0.010 174.791 174.700 0.135 0.000 1.045 183 T CA -0.491 61.705 62.100 0.160 0.000 1.015 183 T CB 1.881 70.828 68.868 0.132 0.000 1.103 183 T HN 0.179 nan 8.240 nan 0.000 0.496 184 G N 1.273 110.165 108.800 0.153 0.000 2.753 184 G HA2 0.622 4.583 3.960 0.001 0.000 0.297 184 G HA3 0.622 4.583 3.960 0.001 0.000 0.297 184 G C -1.773 173.274 174.900 0.246 0.000 1.430 184 G CA -1.001 44.157 45.100 0.097 0.000 1.040 184 G HN 1.090 nan 8.290 nan 0.000 0.530 185 Y N 0.489 120.816 120.300 0.045 0.000 2.504 185 Y HA 0.780 5.331 4.550 0.001 0.000 0.344 185 Y C -1.142 174.828 175.900 0.117 0.000 1.023 185 Y CA -1.928 56.243 58.100 0.118 0.000 1.020 185 Y CB 1.662 40.120 38.460 -0.004 0.000 1.282 185 Y HN 0.606 nan 8.280 nan 0.000 0.454 186 I N 4.248 124.966 120.570 0.246 0.000 2.359 186 I HA 0.453 4.624 4.170 0.001 0.000 0.294 186 I C -0.945 175.211 176.117 0.065 0.000 0.987 186 I CA -0.729 60.600 61.300 0.047 0.000 1.225 186 I CB 0.883 38.937 38.000 0.091 0.000 1.366 186 I HN 0.811 nan 8.210 nan 0.000 0.466 187 K N 7.373 127.672 120.400 -0.168 0.000 2.376 187 K HA 0.415 4.736 4.320 0.001 0.000 0.257 187 K C -1.824 174.464 176.600 -0.519 0.000 0.939 187 K CA -0.564 55.649 56.287 -0.124 0.000 0.809 187 K CB 1.169 33.724 32.500 0.092 0.000 1.121 187 K HN 0.445 nan 8.250 nan 0.000 0.425 188 F N 4.641 124.275 119.950 -0.528 0.000 2.415 188 F HA 0.428 4.956 4.527 0.001 0.000 0.348 188 F C 0.104 175.638 175.800 -0.443 0.000 1.119 188 F CA -0.720 56.904 58.000 -0.628 0.000 1.069 188 F CB 1.077 39.327 39.000 -1.250 0.000 1.124 188 F HN 0.283 nan 8.300 nan 0.000 0.472 189 I N 3.321 123.840 120.570 -0.085 0.000 2.390 189 I HA 0.242 4.412 4.170 0.001 0.000 0.283 189 I C -0.330 175.812 176.117 0.041 0.000 1.016 189 I CA -0.423 60.867 61.300 -0.016 0.000 1.151 189 I CB 0.976 38.961 38.000 -0.025 0.000 1.293 189 I HN 0.567 nan 8.210 nan 0.000 0.458 190 E N 4.402 124.656 120.200 0.091 0.000 2.349 190 E HA 0.104 4.455 4.350 0.001 0.000 0.262 190 E C 0.504 177.145 176.600 0.069 0.000 1.088 190 E CA -0.445 56.019 56.400 0.107 0.000 0.899 190 E CB 0.707 30.499 29.700 0.154 0.000 1.044 190 E HN 0.569 nan 8.360 nan 0.000 0.420 191 N N 1.790 120.526 118.700 0.059 0.000 2.515 191 N HA -0.125 4.616 4.740 0.001 0.000 0.191 191 N C 0.191 175.723 175.510 0.037 0.000 1.182 191 N CA 0.361 53.435 53.050 0.041 0.000 0.879 191 N CB -0.175 38.333 38.487 0.035 0.000 0.984 191 N HN 0.394 nan 8.380 nan 0.000 0.453 192 N N -0.897 117.831 118.700 0.045 0.000 2.251 192 N HA 0.179 4.920 4.740 0.001 0.000 0.217 192 N C 1.114 176.648 175.510 0.041 0.000 1.124 192 N CA 0.225 53.298 53.050 0.038 0.000 0.843 192 N CB -0.080 38.431 38.487 0.039 0.000 1.024 192 N HN 0.231 nan 8.380 nan 0.000 0.501 193 G N 0.369 109.195 108.800 0.043 0.000 2.267 193 G HA2 -0.370 3.591 3.960 0.001 0.000 0.257 193 G HA3 -0.370 3.591 3.960 0.001 0.000 0.257 193 G C 0.056 174.993 174.900 0.061 0.000 0.998 193 G CA 0.227 45.352 45.100 0.042 0.000 0.620 193 G HN 0.705 nan 8.290 nan 0.000 0.529 194 N N 1.592 120.343 118.700 0.085 0.000 2.468 194 N HA 0.461 5.202 4.740 0.001 0.000 0.265 194 N C 0.443 176.050 175.510 0.162 0.000 1.199 194 N CA 1.154 54.278 53.050 0.124 0.000 0.928 194 N CB 0.584 39.151 38.487 0.134 0.000 1.059 194 N HN 0.617 nan 8.380 nan 0.000 0.467 195 T N 0.799 115.451 114.554 0.163 0.000 2.885 195 T HA 0.732 5.083 4.350 0.001 0.000 0.285 195 T C -0.505 174.356 174.700 0.268 0.000 1.019 195 T CA -0.783 61.401 62.100 0.140 0.000 1.010 195 T CB 0.657 69.572 68.868 0.078 0.000 1.022 195 T HN 0.392 nan 8.240 nan 0.000 0.466 196 F N -0.774 119.235 119.950 0.098 0.000 2.685 196 F HA 0.910 5.437 4.527 0.001 0.000 0.315 196 F C -1.803 174.055 175.800 0.097 0.000 1.126 196 F CA -1.765 56.228 58.000 -0.011 0.000 0.950 196 F CB 1.343 40.249 39.000 -0.157 0.000 1.360 196 F HN 0.926 nan 8.300 nan 0.000 0.469 197 W N 0.556 121.825 121.300 -0.052 0.000 3.217 197 W HA 0.649 5.309 4.660 0.001 0.000 0.323 197 W C -2.848 173.605 176.519 -0.111 0.000 1.216 197 W CA -1.407 55.887 57.345 -0.086 0.000 1.194 197 W CB 0.490 29.990 29.460 0.066 0.000 1.397 197 W HN 0.624 nan 8.180 nan 0.000 0.537 198 Y N 1.686 122.320 120.300 0.557 0.000 2.387 198 Y HA 0.241 4.791 4.550 0.001 0.000 0.336 198 Y C 0.491 176.744 175.900 0.588 0.000 1.067 198 Y CA -0.839 57.493 58.100 0.386 0.000 1.114 198 Y CB 0.807 39.452 38.460 0.309 0.000 1.208 198 Y HN 0.267 nan 8.280 nan 0.000 0.458 199 D N 2.442 123.232 120.400 0.649 0.000 2.348 199 D HA 0.116 4.756 4.640 0.001 0.000 0.253 199 D C 0.406 177.033 176.300 0.546 0.000 1.161 199 D CA 0.196 54.542 54.000 0.577 0.000 0.876 199 D CB 1.007 42.057 40.800 0.418 0.000 1.160 199 D HN 0.647 nan 8.370 nan 0.000 0.459 200 M N 2.350 122.224 119.600 0.457 0.000 2.506 200 M HA 0.047 4.528 4.480 0.001 0.000 0.260 200 M C 0.289 176.804 176.300 0.357 0.000 1.104 200 M CA 0.504 56.053 55.300 0.416 0.000 1.112 200 M CB 0.235 32.998 32.600 0.272 0.000 1.401 200 M HN 0.231 nan 8.290 nan 0.000 0.473 201 M N 1.341 121.129 119.600 0.313 0.000 2.423 201 M HA 0.423 4.904 4.480 0.001 0.000 0.335 201 M C -2.300 174.048 176.300 0.080 0.000 1.177 201 M CA -2.841 52.558 55.300 0.165 0.000 1.038 201 M CB 0.568 33.295 32.600 0.211 0.000 1.641 201 M HN -0.217 nan 8.290 nan 0.000 0.455 202 P HA 0.242 nan 4.420 nan 0.000 0.274 202 P C -0.785 176.301 177.300 -0.357 0.000 1.237 202 P CA -0.416 62.432 63.100 -0.419 0.000 0.793 202 P CB 0.345 31.335 31.700 -1.183 0.000 0.977 203 A N 3.298 125.880 122.820 -0.396 0.000 2.520 203 A HA 0.283 4.604 4.320 0.001 0.000 0.235 203 A C -1.777 175.703 177.584 -0.172 0.000 1.065 203 A CA -0.894 50.744 52.037 -0.665 0.000 0.764 203 A CB -1.637 17.197 19.000 -0.277 0.000 1.002 203 A HN 0.467 nan 8.150 nan 0.000 0.502 204 P HA 0.341 nan 4.420 nan 0.000 0.266 204 P C 0.541 177.923 177.300 0.136 0.000 1.193 204 P CA 1.455 64.606 63.100 0.086 0.000 0.770 204 P CB 0.370 32.113 31.700 0.071 0.000 0.836 205 G N 2.862 111.748 108.800 0.143 0.000 2.373 205 G HA2 -0.045 3.916 3.960 0.001 0.000 0.634 205 G HA3 -0.045 3.916 3.960 0.001 0.000 0.634 205 G C -0.215 174.689 174.900 0.007 0.000 1.267 205 G CA 0.145 45.295 45.100 0.083 0.000 1.008 205 G HN 0.533 nan 8.290 nan 0.000 0.497 206 D N -0.724 119.663 120.400 -0.021 0.000 2.369 206 D HA 0.281 4.922 4.640 0.001 0.000 0.211 206 D C 0.740 177.023 176.300 -0.028 0.000 1.077 206 D CA 0.795 54.724 54.000 -0.118 0.000 0.842 206 D CB 0.348 41.093 40.800 -0.092 0.000 0.947 206 D HN 0.732 nan 8.370 nan 0.000 0.509 207 K N -0.174 120.299 120.400 0.121 0.000 2.426 207 K HA 0.427 4.747 4.320 0.001 0.000 0.254 207 K C -1.601 175.217 176.600 0.364 0.000 0.936 207 K CA -0.949 55.453 56.287 0.193 0.000 0.801 207 K CB 1.212 33.772 32.500 0.100 0.000 1.139 207 K HN -0.142 nan 8.250 nan 0.000 0.424 208 F N 3.230 123.328 119.950 0.247 0.000 2.411 208 F HA 0.354 4.882 4.527 0.001 0.000 0.350 208 F C -0.585 175.236 175.800 0.035 0.000 1.114 208 F CA -0.816 57.240 58.000 0.093 0.000 1.135 208 F CB 1.152 40.139 39.000 -0.021 0.000 1.120 208 F HN 0.774 nan 8.300 nan 0.000 0.495 209 D N 5.670 125.727 120.400 -0.571 0.000 2.473 209 D HA 0.166 4.807 4.640 0.001 0.000 0.226 209 D C 0.638 176.422 176.300 -0.860 0.000 1.089 209 D CA -0.051 53.642 54.000 -0.513 0.000 0.883 209 D CB 1.078 41.730 40.800 -0.246 0.000 1.029 209 D HN 0.753 nan 8.370 nan 0.000 0.517 210 Q N 1.404 120.725 119.800 -0.799 0.000 2.061 210 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 210 Q C 1.749 177.461 176.000 -0.479 0.000 0.984 210 Q CA 1.555 56.993 55.803 -0.608 0.000 0.846 210 Q CB -0.029 28.611 28.738 -0.164 0.000 0.902 210 Q HN 0.488 nan 8.270 nan 0.000 0.421 211 S N 0.551 115.863 115.700 -0.646 0.000 2.365 211 S HA -0.244 4.226 4.470 0.001 0.000 0.225 211 S C 1.905 176.317 174.600 -0.313 0.000 1.039 211 S CA 1.714 59.454 58.200 -0.767 0.000 1.033 211 S CB -0.084 62.767 63.200 -0.582 0.000 0.887 211 S HN 0.242 nan 8.310 nan 0.000 0.447 212 K N -0.978 119.264 120.400 -0.263 0.000 2.057 212 K HA -0.118 4.203 4.320 0.001 0.000 0.206 212 K C 2.074 178.532 176.600 -0.236 0.000 1.050 212 K CA 1.514 57.678 56.287 -0.204 0.000 0.935 212 K CB -0.474 31.945 32.500 -0.135 0.000 0.715 212 K HN 0.534 nan 8.250 nan 0.000 0.439 213 Y N 1.322 121.435 120.300 -0.311 0.000 2.114 213 Y HA -0.227 4.323 4.550 0.001 0.000 0.282 213 Y C 1.541 177.283 175.900 -0.264 0.000 1.165 213 Y CA 1.741 59.730 58.100 -0.185 0.000 1.148 213 Y CB -0.152 38.298 38.460 -0.017 0.000 0.972 213 Y HN 0.016 nan 8.280 nan 0.000 0.504 214 L N -0.028 121.005 121.223 -0.317 0.000 2.551 214 L HA -0.142 4.198 4.340 0.001 0.000 0.228 214 L C 2.444 178.862 176.870 -0.752 0.000 1.153 214 L CA 0.813 55.451 54.840 -0.336 0.000 0.851 214 L CB -0.388 41.777 42.059 0.176 0.000 0.959 214 L HN 0.399 nan 8.230 nan 0.000 0.451 215 M N 0.400 119.393 119.600 -1.012 0.000 2.394 215 M HA -0.170 4.311 4.480 0.001 0.000 0.264 215 M C 2.388 178.204 176.300 -0.807 0.000 1.073 215 M CA 1.138 55.547 55.300 -1.485 0.000 1.111 215 M CB 0.025 32.075 32.600 -0.915 0.000 1.401 215 M HN 0.365 nan 8.290 nan 0.000 0.448 216 M N -0.711 118.480 119.600 -0.681 0.000 2.195 216 M HA -0.233 4.248 4.480 0.001 0.000 0.260 216 M C 0.740 176.791 176.300 -0.415 0.000 1.066 216 M CA 1.888 56.866 55.300 -0.537 0.000 1.089 216 M CB -1.324 30.877 32.600 -0.665 0.000 1.377 216 M HN 0.178 nan 8.290 nan 0.000 0.411 217 Y N 1.545 121.622 120.300 -0.373 0.000 2.632 217 Y HA 0.014 4.564 4.550 0.001 0.000 0.301 217 Y C 1.898 177.742 175.900 -0.093 0.000 1.172 217 Y CA 0.124 58.088 58.100 -0.227 0.000 1.328 217 Y CB -1.642 36.741 38.460 -0.128 0.000 1.016 217 Y HN 0.413 nan 8.280 nan 0.000 0.529 218 N N 1.033 119.739 118.700 0.010 0.000 2.089 218 N HA -0.223 4.518 4.740 0.001 0.000 0.198 218 N C 1.321 176.872 175.510 0.068 0.000 1.017 218 N CA 1.936 55.029 53.050 0.072 0.000 0.880 218 N CB -0.429 38.046 38.487 -0.020 0.000 1.042 218 N HN 0.557 nan 8.380 nan 0.000 0.446 219 D N -1.181 119.234 120.400 0.024 0.000 2.363 219 D HA -0.050 4.591 4.640 0.001 0.000 0.220 219 D C 0.152 176.459 176.300 0.011 0.000 0.994 219 D CA 0.191 54.193 54.000 0.005 0.000 0.890 219 D CB -0.838 39.938 40.800 -0.039 0.000 0.906 219 D HN 0.228 nan 8.370 nan 0.000 0.530 220 N N -0.513 118.203 118.700 0.027 0.000 2.725 220 N HA -0.271 4.470 4.740 0.001 0.000 0.249 220 N C -0.764 174.731 175.510 -0.026 0.000 1.103 220 N CA 0.860 53.915 53.050 0.009 0.000 0.707 220 N CB -1.140 37.371 38.487 0.039 0.000 1.043 220 N HN 0.297 nan 8.380 nan 0.000 0.553 221 K N 0.608 120.972 120.400 -0.061 0.000 2.491 221 K HA 0.102 4.423 4.320 0.001 0.000 0.279 221 K C -0.129 176.411 176.600 -0.101 0.000 1.026 221 K CA 0.754 56.956 56.287 -0.142 0.000 1.070 221 K CB 0.243 32.553 32.500 -0.317 0.000 0.887 221 K HN 0.303 nan 8.250 nan 0.000 0.481 222 T N 0.795 115.302 114.554 -0.078 0.000 2.932 222 T HA 0.699 5.050 4.350 0.001 0.000 0.289 222 T C -0.236 174.463 174.700 -0.002 0.000 1.039 222 T CA -0.594 61.481 62.100 -0.042 0.000 1.024 222 T CB 1.424 70.272 68.868 -0.032 0.000 1.090 222 T HN 0.496 nan 8.240 nan 0.000 0.496 223 V N -1.893 118.038 119.914 0.029 0.000 3.102 223 V HA 0.678 4.799 4.120 0.001 0.000 0.312 223 V C -1.173 174.957 176.094 0.060 0.000 1.135 223 V CA -1.296 61.053 62.300 0.081 0.000 1.022 223 V CB 1.739 33.657 31.823 0.158 0.000 1.056 223 V HN 0.892 nan 8.190 nan 0.000 0.436 224 D N 1.749 122.192 120.400 0.072 0.000 2.338 224 D HA 0.348 4.989 4.640 0.001 0.000 0.255 224 D C 1.472 177.829 176.300 0.095 0.000 1.237 224 D CA 0.898 54.940 54.000 0.069 0.000 0.883 224 D CB 1.537 42.374 40.800 0.062 0.000 1.087 224 D HN 0.921 nan 8.370 nan 0.000 0.485 225 S N 3.415 119.184 115.700 0.115 0.000 2.382 225 S HA -0.261 4.210 4.470 0.001 0.000 0.228 225 S C 1.771 176.444 174.600 0.121 0.000 1.027 225 S CA 0.855 59.135 58.200 0.134 0.000 0.991 225 S CB -0.047 63.260 63.200 0.179 0.000 0.823 225 S HN 0.466 nan 8.310 nan 0.000 0.469 226 K N 1.145 121.648 120.400 0.172 0.000 2.217 226 K HA -0.016 4.304 4.320 0.001 0.000 0.202 226 K C 1.866 178.496 176.600 0.050 0.000 1.051 226 K CA 1.423 57.774 56.287 0.105 0.000 0.952 226 K CB -0.131 32.477 32.500 0.180 0.000 0.736 226 K HN 0.623 nan 8.250 nan 0.000 0.453 227 S N -0.869 114.866 115.700 0.059 0.000 2.578 227 S HA 0.113 4.584 4.470 0.001 0.000 0.228 227 S C 0.455 175.076 174.600 0.036 0.000 1.022 227 S CA -0.608 57.614 58.200 0.037 0.000 0.967 227 S CB 0.324 63.548 63.200 0.040 0.000 0.914 227 S HN 0.040 nan 8.310 nan 0.000 0.515 228 V N 2.744 122.691 119.914 0.055 0.000 2.999 228 V HA 0.257 4.378 4.120 0.001 0.000 0.307 228 V C -0.469 175.636 176.094 0.018 0.000 1.084 228 V CA 0.238 62.578 62.300 0.067 0.000 1.155 228 V CB 0.723 32.623 31.823 0.128 0.000 0.975 228 V HN 0.448 nan 8.190 nan 0.000 0.490 229 K N 5.769 126.167 120.400 -0.005 0.000 2.324 229 K HA 0.597 4.918 4.320 0.001 0.000 0.253 229 K C -1.539 174.971 176.600 -0.150 0.000 0.932 229 K CA -0.692 55.552 56.287 -0.071 0.000 0.799 229 K CB 2.084 34.547 32.500 -0.062 0.000 1.154 229 K HN 0.404 nan 8.250 nan 0.000 0.425 230 I N 2.120 122.548 120.570 -0.237 0.000 2.474 230 I HA 0.245 4.415 4.170 0.001 0.000 0.294 230 I C -0.396 175.519 176.117 -0.336 0.000 1.005 230 I CA -0.508 60.541 61.300 -0.419 0.000 1.113 230 I CB 1.727 39.442 38.000 -0.474 0.000 1.289 230 I HN 0.513 nan 8.210 nan 0.000 0.436 231 E N 4.440 124.446 120.200 -0.324 0.000 2.248 231 E HA 0.614 4.964 4.350 0.001 0.000 0.267 231 E C -1.397 175.033 176.600 -0.283 0.000 0.877 231 E CA -0.830 55.431 56.400 -0.232 0.000 0.759 231 E CB 2.870 32.511 29.700 -0.099 0.000 1.182 231 E HN 0.208 nan 8.360 nan 0.000 0.418 232 V N 3.762 123.489 119.914 -0.311 0.000 2.357 232 V HA 0.177 4.298 4.120 0.001 0.000 0.284 232 V C -0.540 175.327 176.094 -0.378 0.000 1.018 232 V CA -0.613 61.513 62.300 -0.290 0.000 0.841 232 V CB 0.815 32.525 31.823 -0.189 0.000 0.991 232 V HN 0.656 nan 8.190 nan 0.000 0.437 233 H N 6.447 125.211 119.070 -0.509 0.000 2.623 233 H HA 0.538 5.095 4.556 0.001 0.000 0.299 233 H C -0.726 174.385 175.328 -0.361 0.000 1.052 233 H CA -0.249 55.487 56.048 -0.519 0.000 1.231 233 H CB 1.579 30.740 29.762 -1.002 0.000 1.389 233 H HN 0.432 nan 8.280 nan 0.000 0.469 234 L N 1.722 122.860 121.223 -0.143 0.000 2.319 234 L HA 0.486 4.827 4.340 0.001 0.000 0.267 234 L C 0.485 177.371 176.870 0.027 0.000 1.011 234 L CA -0.638 54.106 54.840 -0.160 0.000 0.818 234 L CB 2.333 44.057 42.059 -0.559 0.000 1.316 234 L HN 0.372 nan 8.230 nan 0.000 0.432 235 T N 0.093 114.726 114.554 0.131 0.000 2.886 235 T HA 0.502 4.852 4.350 0.001 0.000 0.292 235 T C -0.464 174.399 174.700 0.271 0.000 1.012 235 T CA -0.513 61.693 62.100 0.175 0.000 0.982 235 T CB 1.458 70.400 68.868 0.122 0.000 1.018 235 T HN 0.767 nan 8.240 nan 0.000 0.451 236 T N 1.479 116.152 114.554 0.198 0.000 2.934 236 T HA 0.605 4.956 4.350 0.001 0.000 0.283 236 T C 0.326 175.059 174.700 0.054 0.000 1.005 236 T CA -0.943 61.221 62.100 0.106 0.000 1.041 236 T CB 0.922 69.796 68.868 0.010 0.000 1.042 236 T HN 0.470 nan 8.240 nan 0.000 0.505 237 K N 0.000 120.404 120.400 0.006 0.000 2.780 237 K HA 0.000 4.321 4.320 0.001 0.000 0.191 237 K CA 0.000 56.295 56.287 0.013 0.000 0.838 237 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543